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194_6_100357332 Dupes Run TOTOPOL

Structure Data

Name

194_6_100357332

Type Code

n/a

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

0.29

FD (T/1000 Å³)

17.559

UC volume (Å³)

8200.762

avg. TD₁₀

663

Lattice Parameters

24.450

15.840

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 10 19 32 49 69 90 109 135 171 215 269 331 396 456
VS T1	4.6.4.8_{4}.6.10_{6}
CS T2	1 4 9 17 29 46 66 86 110 140 175 219 270 320 374 442
VS T2	4.4.4.6.8.18
CS T3	1 4 8 13 21 34 54 78 102 132 170 205 237 279 333 398
VS T3	4.4_{2}.4.8.6.10_{5}
CS T4	1 4 10 22 40 59 75 89 107 135 176 231 298 370 435 485
VS T4	4.6.4.8_{2}.6.8
CS T5	1 4 8 13 22 35 51 76 112 146 169 192 225 270 331 403
VS T5	4.4.4.28_{12}.4_{2}.8
CS T6	1 4 7 13 25 38 55 80 107 134 165 197 234 283 346 417
VS T6	4.4.4.4_{2}.4.6

Topological Spheres data

D_i	D_f	D_sf
9.58	8.51	1.90

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.017

data_194_6_100357332_bgbmin.cif
# energy = 0.285393
#FD = 17.56 T-atoms/1000 Angstroms^3

_cell_length_a           24.4503
_cell_length_b           24.4503
_cell_length_c           15.8400
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        120.0000
_symmetry_space_group_name_H-M  'P 63/m m c'
_symmetry_Int_Tables_number 194

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.45765 0.42107 0.08814
O O_11_1 0.44958 0.44958 0.00000
O O_11_2 0.53060 0.46940 0.12134
O O_12_1 0.40376 0.41578 0.15535
O O_13_1 0.44137 0.34830 0.06844
Si Si2 0.33014 0.40084 0.16494
O O_22_1 0.32328 0.43387 0.25000
O O_23_1 0.30989 0.42353 0.08447
O O_24_1 0.27805 0.32744 0.16547
Si Si3 0.30734 0.38489 0.00000
O O_33_1 0.34886 0.34886 0.00000
O O_35_1 0.23460 0.33554 -0.03864
Si Si4 0.20045 0.29087 0.16420
O O_44_1 0.17844 0.24925 0.25000
O O_44_2 0.16795 0.33590 0.16348
O O_45_1 0.17552 0.24740 0.08052
Si Si5 0.25887 0.19442 0.01738
O O_55_1 0.25003 0.25003 0.00000
O O_56_1 0.19780 0.15308 0.09101
Si Si6 0.12513 0.12025 0.14768
O O_66_1 0.13874 0.12842 0.25000
O O_66_2 0.07018 0.14036 0.12352
O O_66_3 0.09065 0.04533 0.12971

_iza_sc_Energy_eV_TO2 = 0.285393

_iza_sc_FrameworkDensity = 17.559373

_iza_sc_avgTD10 = 662.167

loop_
_iza_sc_CoordinationSequence
1 4 8 13 22 35 51 76 112 146 169 192 225 270 331 403 
1 4 8 13 21 34 54 78 102 132 170 205 237 279 333 398 
1 4 7 13 25 38 55 80 107 134 165 197 234 283 346 417 
1 4 9 17 29 46 66 86 110 140 175 219 270 320 374 442 
1 4 10 19 32 49 69 90 109 135 171 215 269 331 396 456 
1 4 10 22 40 59 75 89 107 135 176 231 298 370 435 485

loop_
_iza_sc_VertexSymbols
4.4.4.28_{12}.4_{2}.8
4.4_{2}.4.8.6.10_{5}
4.4.4.4_{2}.4.6
4.4.4.6.8.18
4.6.4.8_{4}.6.10_{6}
4.6.4.8_{2}.6.8

#MMJT_TO_anneal_parms 58 24.450304363 15.839968168 0.457647094 0.421070929 0.088137016 0.330142338 0.400838470 0.164936248 0.307339154 0.384890778 0.000000117 0.200448280 0.290871380 0.164196666 0.258869688 0.194416233 0.017382701 0.125131710 0.120248754 0.147678757 0.449584116 0.469398413 0.121335681 0.403764098 0.415782547 0.155346716 0.441371426 0.348295538 0.068437183 0.323276414 0.433868179 0.309892458 0.423525688 0.084471919 0.278050345 0.327436366 0.165467464 0.348856443 0.234599331 0.335537332 -0.038636136 0.178441954 0.249254168 0.335895505 0.163478627 0.175518573 0.247395135 0.080516201 0.250031358 0.197799553 0.153082232 0.091008858 0.138738437 0.128421373 0.140361326 0.123517873 0.045327246 0.129705094 0.285392985
# Graph Descriptor
# 194
# 6
# 0 0 0 0 0 0 
# 17
# 0 7 0
# 0 34 0
# 0 0 1
# 0 7 2
# 1 26 1
# 1 0 2
# 1 0 3
# 2 7 2
# 2 7 4
# 3 26 3
# 3 35 3
# 3 7 4
# 4 7 4
# 4 0 5
# 5 26 5
# 5 35 5
# 5 37 5